3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate

C23H23FN4O3S — CID 10072666

IUPAC3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate
SMILESO=C(Nc1ccc2ncsc2c1)OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H23FN4O3S/c24-16-2-4-18-20(12-16)31-27-22(18)15-6-9-28(10-7-15)8-1-11-30-23(29)26-17-3-5-19-21(13-17)32-14-25-19/h2-5,12-15H,1,6-11H2,(H,26,29)
InChIKeyNBDMFWDPDDEWCU-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.39
Rot. Bonds6

About 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate

3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate (PubChem CID 10072666) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate
PubChem CID10072666
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate
SMILESO=C(Nc1ccc2ncsc2c1)OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H23FN4O3S/c24-16-2-4-18-20(12-16)31-27-22(18)15-6-9-28(10-7-15)8-1-11-30-23(29)26-17-3-5-19-21(13-17)32-14-25-19/h2-5,12-15H,1,6-11H2,(H,26,29)
InChIKeyNBDMFWDPDDEWCU-UHFFFAOYSA-N
XLogP5.39
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate?
The IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate (CID 10072666) is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate.
What is the SMILES notation for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate?
The canonical SMILES for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate is O=C(Nc1ccc2ncsc2c1)OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate?
The InChIKey is NBDMFWDPDDEWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-16-2-4-18-20(12-16)31-27-22(18)15-6-9-28(10-7-15)8-1-11-30-23(29)26-17-3-5-19-21(13-17)32-14-25-19/h2-5,12-15H,1,6-11H2,(H,26,29).
What are the key properties of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate?
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate has a molecular weight of 454.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzothiazol-6-yl)carbamate is sourced from PubChem (CID 10072666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).